methyl 3-[(2-methyl-3-nitro-phenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate

Systemtic Name: methyl 3-[(2-methyl-3-nitro-phenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Openeye Name: methyl 3-[(2-methyl-3-nitro-benzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate CAS Name: 3-[[[[(2-methyl-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(4-methyl-1-piperazinyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Traditional Name: 3-[(2-methyl-3-nitro-benzoyl)thiocarbamoylamino]-4-(4-methylpiperazino)benzoic acid methyl ester Formula: C22H25N5O5S MolecularWeight: 471.5294

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C

InChI

InChI=1S/C22H25N5O5S/c1-14-16(5-4-6-18(14)27(30)31)20(28)24-22(33)23-17-13-15(21(29)32-3)7-8-19(17)26-11-9-25(2)10-12-26/h4-8,13H,9-12H2,1-3H3,(H2,23,24,28,33)